Search Results for "thermodynamic"
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Showing 31 open source projects for "thermodynamic"
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Clapeyron
Framework for the development and use of fluid-thermodynamic models
Welcome to Clapeyron! This module provides both a large library of thermodynamic models and a framework for one to easily implement their own models. Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC. -
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DWSIM - Open Source Process Simulator
Simulate chemical processes using advanced thermodynamic models
DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. It offers extended features, comes with private support, and is accessible in the cloud. Visit simulate365.com for details.">
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PYroMat
Thermodynamic properties in python
PYroMat brings the thermodynamic properties of nearly 1,000 species to Python users with only a few keystrokes. Entropy, enthalpy, specific heats, inverse functions, and more are available from ideal gases, their mixtures, and multi-phase steam. Accurate, fast, and tested; PYroMat is the open-source solution for students, researchers, design engineers, and tinkerers everywhere who need thermodynamic properties. -
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GNNPCSAFT Chat
Chatbot with GNNPCSAFT
...In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the GNNPCSAFT's performance. -
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ASALI
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy. -
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MacPHREEQC
macOS version of the USGS geochemical modeling code PHREEQC
The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations -
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
...We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows). More info on github repository. -
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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
...We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
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From FBA to self-contained models
Methodology to create self-contained models for cellular systems
The tutorial presents a systematic procedure, commencing with a basic biochemical network devoid of a biomass compartment. It delves into thermodynamic properties and introduces methods for a proper description. Conforming to the dimensions mentioned earlier, the tutorial confines itself to detailed quantitative models for an average cell, analyzing static properties. In all cases, one (or two) objective functions are utilized to yield meaningful solutions. The examples provided adhere strictly to quantitative principles, employing physiologically meaningful parameters and standard units such as g grams, mol moles, g\, DW grams of dry weight (gDW), and h hours for time constants. ... -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :...">
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
...A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for Unix-based machines, from the terminal. Fluid state properties and Steam Tables can be printed to the screen or to file. ... -
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Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It can be used from MATLAB, Python, C++, or Fortran.
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KMC-KaiC
Kinetic Monte Carlo simulation of the in-vitro Kai Circadian clock
...The application of the code is described in our article titled "A Thermodynamically consistent model of the post-translational Kai circadian clock", which is freely available at the open access journal PLOS Computational Biology: https://doi.org/10.1371/journal.pcbi.1005415 *UPDATE* We made a fully reversible version of our model, including the inverse reactions for ATP hydrolysis. This makes it possible to run the model at thermodynamic equilibrium. This version of the model can be downloaded under KMC_KaiC_Rev.zip. If you like to use our model for your own research, please cite our PLoS Computational Biology paper. -
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State of the Art Novel InFlow Tech
State ofthe Art Novel InFlowTech; 1-Gearturbine 2-Imploturbocompressor
State of the Art - Novel InFlow Tech - Featured Project Development; |/ *1; Gearturbine Project, Rotary Turbo, Have the similar basic system of the Aeolipilie Heron Steam Turbine device from Alexandria 10-70 AD · With Retrodynamic = DextroRPM VS LevoInFlow + Ying Yang Way Power Type - Non Waste Looses · 8X/Y Thermodynamic CYCLE Way Steps. 4 Turbos, Higher efficient percent. No blade erosion by sand & very low heat target signature Pat:197187IMPI MX Dic1991 Atypical Motor Engine Type. |/ *2; Imploturbocompressor; One Moving Part System Excellence Design - The InFlow Interaction comes from Macro-Flow and goes to Micro-Flow by Implossion - Only One Compression Step; Inflow, Compression and outflow at one simple circular dynamic motion / New Concept. ... -
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condensed matter laboratory
Application for quantum simulation and statistical properties
Condensed-Matter-Laboratory (CML) is an application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in tight-binding approximation to calculate phononic and spin dependent or independent electronic properties of different systems. Furthermore, it can be used for calculating thermodynamic properties of solids and nanostructures using statistical mechanics. The CML is a cross-platform application with a graphical user interface design that is user-friendly and easy to work with. This application is written in c++ and Fortran and has parallel processing ability. -
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PhaseGo
Automatic calculation and plot of phase diagram
Phasego is designed for the easy implementation of phase transition analysis and plot of phase diagrams. It can also calculate the thermodynamic properties of materials, including the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Gruneisen parameters, and the Debye temperatures. For the dynamic response properties of materials, Phasego can automatically find the Hugoniot pressure-volume and pressure-temperature relations according to the Rankine-Hugoniot conditions. ... -
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PredicircRNATool
A SVM-based model for prediction of circRNAs
We developed a machine learning method to computational identification of circular RNAs based on conformational and thermodynamic properties in the flanking introns. -
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The hub prediction model, HUBCENTRE, is the first one of its kind which enables the user to know whether a target protein is hub or non-hub based on the primary sequence information alone. The prediction of protein"hubs" was done using physiochemical, thermodynamic and conformational properties of amino acid residues from amino acid sequence. Our prediction results show that meaningful amino acid features can produce signature features for differentiating hubs from non-hubs. The classical classification method, Support Vector Machines (SVM), is used to develop a tool to discriminate between hub and non hub proteins. ...
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InMethyl
Design of target-specific primers for bis. sequencing of CpG-islands
...InMethyl provides a balance between various characteristics that allows to pick up primers in hard-to-study genomic regions. This balance is based on the calculation of scoring factor including primer pair specificity, nucleotide composition (sequence complexity), thermodynamic features (melting temperature, dimers dG etc.), presence of CpG-sites and other parameters. Users are intended to customize the desired or limit ranges of these values, as well as penalties for out-of-bounds values. InMethyl software allows to optimize combination of PCR primer pairs to perform the amplification of large genomic regions, e.g. ... -
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"gtdev" is an open source tool which assists the engineer in developing a new gas turbine (1D Thermo- and Aerodynamics). It is created by the student research group "Hummingbird - TUM Gas Turbines" placed at the LFA, TU Munich: http://www.hummingbird.tum.de
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rocsy
Routines for the ocean carbonate system
The rocsy package is designed to accurately and efficiently compute all marine carbonate system variables from dissolved inorganic carbon (DIC), total alkalinity (Alk), temperature, and salinity as well as phosphate and silica concentrations. The pH scale and thermodynamic equilibrium constants used in rocsy are those recommended by Best-Practices Guide (Dickson et al., 2007). Also included are options to use more recent formulations for K1 and K2 from Millero (2010) and for total boron from Lee et al. (2010). The rocsy package is designed for users with some programming experience, preferably in Fortran or python. ... -
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mrocs
Model routines for the ocean carbonate system
The mrocs software is designed to accurately and efficiently compute all marine carbonate system variables from dissolved inorganic carbon (DIC), total alkalinity (Alk), temperature, and salinity as well as phosphate and silica concentrations. By default, the thermodynamic equilibrium constants used in mrocs are those recommended by Best-Practices Guide (Dickson et al., 2007). The mrocs package also includes options to use more recent formulations for K1 and K2 from Millero (2010) and for total boron from Lee et al. (2010). The mrocs package is designed for users with some programming experience, either in Fortran or python. ... -
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easyNRG
A simple MATLAB implementation of Wilsons NRG-method
At the moment this code can calculate free electron gas and the SIAM (single-impurity-anderson-model) In this version, the only thing computed by the code is the energy flow. There is no calculation for any thermodynamic quantaties. The implementation is very slow and rather for educational purposes to get an idea of the NRG-method. For example: it is not considered, that only matrix elements between states, whos occupation number differs by one and S_z differs by 1/2. There is only implicit parallelisation implemented by vectorizing the time consuming parts of the code. ... -
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Protein Stability
VIRTUAL QUANTIFICATION OF PROTEIN STABILITY
Protein stability, the most important aspect of molecular dynamics and simulations, requires sophisticated instrumentations of molecular biology to analyze its kinetic and thermodynamic background. Sequence- and structure-based programs on protein stability exist which relies only on single point mutations and sequence optimality. The energy distribution conferred by each amino acid essentially paves way for understanding protein stability. To the best of our knowledge, Protein Stability is a first program of its kind, developed to explore the energy requirement of each amino acid in the protein sequence derived from various applied kinetic and thermodynamic quantities. ... -
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After about a year's design and coding, now a advanced version of Solucalc has been developed. The advanced version is called ISLEC, which used a Particle swarm based Gibbs free energy minimization approach to solve the equilibrium problem. At the same time, the Pitzer's model proposed by C. E. Harvie & J. Weare in 1980 was persisted. ISLEC has many features: 1. Single point calculation was used instead of line calculation 2. Database was used instead of putting all the parameters in the...